相关论文: Dislocation-induced Y segregation at basal-prismat…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
Finding the ground states of identical particles packed on spheres has relevance for stabilizing emulsions and a venerable history in the literature of theoretical physics and mathematics. Theory and experiment have confirmed that defects…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
Magnesium (Mg) has the lowest density of all structural metals and has excellent potential for wide use in structural applications. While pure Mg has inferior mechanical properties; the addition of further elements at various concentrations…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
Understanding the interaction between dopants and semiconductor-oxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To this end, using a combination of first-principles…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
Solute segregation plays an important role in formation of long-period stacking ordered (LPSO) structure in Mg-M-RE (M: Zn, Ni etc., RE: Y, Gd, etc.) alloy systems. In this work, the planar segregation in Mg-Al-Gd alloy is characterized by…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar defects - cannot be free of curvature. This implies…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
In this paper, we perform concurrent atomistic-continuum (CAC) simulations to (i) characterize the internal stress induced by the microscale dislocation pileup at an atomically structured interface; (ii) decompose this stress into two…
The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
Dislocation-assisted phase separation processes in binary systems subjected to irradiation effect are studied analytically and numerically. Irradiation is described by athermal atomic mixing in the form of ballistic flux with spatially…